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Basic Information
Structure
ID
TCMI03063
Ingredient name
cis-3-Hexenyl acetate
Formula
C8H14O2
PubChem CID
5363388
InChIKey
NPFVOOAXDOBMCE-PLNGDYQASA-N
IUPAC name
[(Z)-hex-3-enyl] acetate
Canonical SMILES
CCC=CCCOC(=O)C
Isomeric SMILES
CC/C=C\CCOC(=O)C
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
142.198
Volume
159.232
Density
0.892
nHA
2
nHD
0
nRot
5
nRing
0
MaxRing
0
nHet
2
Eye Irritation
0.987
fChar
0
nRig
2
Flexibility
2.5
Stereo Centers
0
TPSA
26.3
logS
-2.0
logP
logD
1.0
Drug-likeness
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term
Value
Judgment
The average molecular weight (MolWt)
142.198
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
2
Yes
Number of Hydrogen Bond Donors (NumHDonors)
0
Yes
Wildman-Crippen LogP value (MolLogP)
1.0
No
Number of Rotatable Bonds (NumRotatableBonds)
5
Yes
Quantitative estimation of drug-likeness
:
0.34
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.035
H-HT
0.042
DILI
0.031
AMES
0.122
Rat Oral Acute Toxicity
0.03
FDAMDD
0.024
Skin Sensitization
0.772
Carcinogencity
0.805
Eye Corrosion
0.948
Eye Irritation
0.987
Respiratory Toxicity
0.149
Bioconcentration Factors
0.592
IGC50
2.811
LC50FM
LC50DM
3.546
NR-AR
0.009
NR-AR-LBD
0.005
NR-AhR
0.012
NR-Aromatase
0.005
NR-ER
0.087
NR-ER-LBD
0.007
NR-PPAR-gamma
0.006
SR-ARE
0.044
SR-ATAD5
0.017
SR-HSE
0.2
SR-MMP
0.006
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD09934
Haemophilus Infections
1.0441388623e-02
TCMD12782
Kidney Failure, Chronic
1.1185292476e-02
TCMD15698
Muscular Dystrophy
1.1948755639e-03
TCMD08428
Familial (FPAH)
1.5790061172e-02
TCMD22391
Steatohepatitis
1.6993358437e-02
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